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Al4Zn7

Alexandria ALEX

Alex-ID: agm008790612 · Space group: Immm (#71)

Basic Information

Formula
Al4Zn7
Alex-ID
agm008790612
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
181.95
ų
Cell a
8.9092
Å
Cell b
8.9092
Å
Cell c
8.9092
Å
α angle
161.27
°
β angle
126.50
°
γ angle
57.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Zn7
Al
4.00 · 36.4%
Zn
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
0.0958
eV/atom
Corrected total energy
-22.8759
eV
Raw total energy
-22.8759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1119
eV
DOS at Fermi level
3.6923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_307_spg71

Decomposition

Al3Zn4 Zn

Computed at

2024-03-10 01:21:12.159465

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008790612).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008790612
data_agm008790612
_cell_length_a     8.90916
_cell_length_b     8.90916
_cell_length_c     8.90916
_cell_angle_alpha  161.26603
_cell_angle_beta   126.49642
_cell_angle_gamma  57.19425
_cell_volume       181.94620
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Al1 Al 0.87860 0.16343 0.71517 1.00000
  Al2 Al 0.55174 0.83657 0.71517 1.00000
  Al3 Al 0.12140 0.83657 0.28483 1.00000
  Al4 Al 0.44826 0.16343 0.28483 1.00000
  Zn1 Zn 0.90008 0.40008 0.50000 1.00000
  Zn2 Zn 0.09992 0.59992 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.25167 0.25167 0.00000 1.00000
  Zn5 Zn 0.74833 0.74833 0.00000 1.00000
  Zn6 Zn 0.21882 0.00000 0.21882 1.00000
  Zn7 Zn 0.78118 0.00000 0.78118 1.00000
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